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Compound Detail

CHEMBL89852

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CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCc2ccccc2)C1C#Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL89852
Phase Preclinical
Structure Type MOL
InChI Key BYCNZNACMLNDQF-KDJFERLWSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

477.6
MW (Da)
6.09
ALogP
5
HBA
1
HBD
68.1
PSA (Ų)
0.27
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H27NO4
MW 477.56
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.53

Activity Summary

Ki 10 meas. best 7.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 7.65 7.55 22.2 3
Adenosine receptor A3
CHEMBL3360
 Ki 5.85 5.85 1420.0 2
Adenosine receptor A1
CHEMBL318
 Ki 4.4 4.4 40100.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 22.2 nM 7.65 Displacement of [125 I]AB-MECA from Adenosine A3 receptor expressed in HEK cells 10447949
Adenosine receptor A3 Ki = 31.4 nM 7.5 Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor. 9258367
Adenosine receptor A3 Ki = 31.4 nM 7.5 Inhibition of [125I]- AB-MECA binding to human Adenosine A3 receptors expressed ... 8917655
Adenosine receptor A3 Ki = 1420.0 nM 5.85 Displacement of specific [125I]AB-MECA binding at rat Adenosine A3 receptor stab... 10052977
Adenosine receptor A3 Ki = 1420.0 nM 5.85 Displacement of specific [125I]AB-MECA binding at rat Adenosine A3 receptor in C... 9258367
Adenosine receptor A1 Ki = 40100.0 nM 4.4 Displacement of specific [3H](R)-PIA binding at adenosine A1 receptor from rat b... 9258367
Adenosine receptor A1 Ki = 40100.0 nM 4.4 Binding affinity against adenosine A1 receptor in rat cerebral cortex membrane b... 8917655
Adenosine receptor A1 Ki = 40100.0 nM 4.4 Displacement of [3H]-R-PIA from adenosine A1 receptor of rat brain membrane 10447949

Literature References

PubMed DOI Target Context # Activities
9703464 10.1021/jm980093j Adenosine receptor A3 2
9258367 10.1021/jm970091j Adenosine receptor A3 2
10447949 10.1021/jm980688e Unchecked 1
9703464 10.1021/jm980093j Adenosine receptor A1 1
10447949 10.1021/jm980688e Adenosine receptor A3 1
10447949 10.1021/jm980688e Adenosine receptor A2a 1
10447949 10.1021/jm980688e Adenosine receptor A1 1
8917655 10.1021/jm960457c Unchecked 1
8917655 10.1021/jm960457c Adenosine receptor A3 1
8917655 10.1021/jm960457c Adenosine receptor A2a 1
8917655 10.1021/jm960457c Adenosine receptor A1 1
9258367 10.1021/jm970091j Adenosine receptors; A1 & A3 1
9258367 10.1021/jm970091j Unchecked 1
9258367 10.1021/jm970091j Adenosine receptor A2a 1
9258367 10.1021/jm970091j Adenosine receptor A1 1
9667972 10.1021/jm980094b Adenosine receptor A3 1
9667972 10.1021/jm980094b Adenosine receptor A2a 1
9667972 10.1021/jm980094b Adenosine receptor A1 1
10052977 10.1021/jm980550w Adenosine receptor A3 1
9703464 10.1021/jm980093j Unchecked 1

Data from ChEMBL 36 via Core Engine